bitertanol_RS_CONF61_gas

Title:	bitertanol_RS_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210493
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF61_gas
O	3.993648	0.135081	1.295024
O	1.363637	0.409782	0.633112
N	2.244160	-1.641113	-0.029111
N	2.265382	-2.478541	-1.071933
N	2.323612	-3.619726	0.855758
C	3.854473	1.829040	-0.486990
C	3.647599	0.359698	-0.046708
C	2.242833	-0.206901	-0.245275
C	3.144699	2.839461	0.415263
C	5.363163	2.105811	-0.433333
C	3.387610	2.004900	-1.933934
C	0.023466	0.325733	0.412951
C	2.284319	-2.337414	1.116653
C	-0.572900	-0.451279	-0.572282
C	-0.770110	1.094131	1.258811
C	2.314977	-3.652878	-0.492640
C	-2.766914	0.317113	0.133565
C	-1.954656	-0.442265	-0.700751
C	-2.143323	1.085948	1.117445
C	-4.234784	0.300387	-0.006985
C	-4.914312	-0.894187	-0.243675
C	-4.978774	1.475120	0.097633
C	-6.293578	-0.913993	-0.373514
C	-6.358622	1.456148	-0.028472
C	-7.022094	0.261320	-0.265226
H	4.271162	-0.250277	-0.720991
H	1.948841	-0.074737	-1.291066
H	2.062189	2.808776	0.308470
H	3.382470	2.674367	1.465678
H	3.467438	3.849994	0.156905
H	5.755195	2.065787	0.584910
H	5.579858	3.106410	-0.809627
H	5.928167	1.399275	-1.047018
H	2.302077	1.950203	-2.031039
H	3.823569	1.254696	-2.598889
H	3.686760	2.983592	-2.311577
H	4.946363	0.056516	1.365185
H	2.272638	-1.879670	2.091727
H	0.002040	-1.078222	-1.240306
H	-0.299505	1.687490	2.031986
H	2.338794	-4.567604	-1.064016
H	-2.402331	-1.036604	-1.487148
H	-2.744596	1.670313	1.802443
H	-4.358766	-1.822026	-0.299846
H	-4.470102	2.418091	0.255459
H	-6.801660	-1.853143	-0.549306
H	-6.916861	2.379920	0.049955
H	-8.099407	0.246046	-0.363701

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.403726
O1	H37	0.958520
O2	C8	1.387389
O2	C12	1.360733
N3	C8	1.450411
N3	C13	1.341351
N3	N4	1.337615
N4	C16	1.310384
N5	C16	1.348833
N5	C13	1.309173
C6	C7	1.547776
C6	C10	1.534805
C6	C11	1.530534
C6	C9	1.529310
C7	C8	1.527688
C7	H26	1.102523
C8	H27	1.094339
C9	H30	1.091827
C9	H29	1.089570
C9	H28	1.088198
C10	H33	1.093175
C10	H31	1.091838
C10	H32	1.090758
C11	H35	1.093175
C11	H34	1.091239
C11	H36	1.090845
C12	C15	1.391286
C12	C14	1.389275
C13	H38	1.077235
C14	C18	1.387745
C14	H39	1.081605
C15	C19	1.380495
C15	H40	1.082286
C16	H41	1.078778
C17	C20	1.474678
C17	C19	1.395705
C17	C18	1.390144
C18	H42	1.082623
C19	H43	1.082698
C20	C21	1.394556
C20	C22	1.394440
C21	C23	1.385505
C21	H44	1.082900
C22	C24	1.385728
C22	H45	1.082982
C23	C25	1.387019
C23	H46	1.082152
C24	C25	1.387033
C24	H47	1.082191
C25	H48	1.081912

Total SCF energy

	Value	Units
Total Energy	-1090.75623551	Eh
Nuclear Repulsion	2140.23081340	Eh
Electronic Energy	-3230.98704892	Eh
One Electron Energy	-5732.81610576	Eh
Two Electron Energy	2501.82905684	Eh
Potential Energy	-2176.78994878	Eh
Kinetic Energy	1086.03371327	Eh
Virial Ratio	2.00434841
Dispersion correction	-0.024154572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.30391	-13.74207	0.56184
y	17.02271	-15.85312	1.16959
z	-5.72726	5.34316	-0.38410
μ [Debye]			3.43956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75623551	Eh
Final Single Point Energy	-1090.78039009
Nuclear Repulsion	2140.2308134	Eh
Dispersion correction	-0.024154572	Eh

Report data

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